Result 1 to 20 of 3159 total
Brownian dynamics simulations on CPU and GPU with BD\_BOX. (English)
J. Comput. Chem. 32, No. 12, 2734-2744 (2011).
1
CORAL: quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats. (English)
J. Comput. Chem. 32, No. 12, 2727-2733 (2011).
2
A computational study of unique properties of $pillar[n]$quinones: self-assembly to tubular structures and potential applications as electron acceptors and anion recognizers. (English)
J. Comput. Chem. 32, No. 12, 2716-2726 (2011).
3
Theoretical study on the unimolecular decomposition of thiophenol. (English)
J. Comput. Chem. 32, No. 12, 2708-2715 (2011).
4
Stepwise disproportionation in polyelectrolyte complexes. (English)
J. Comput. Chem. 32, No. 12, 2697-2707 (2011).
5
Gradients for configuration interaction energies with spin-orbit coupling in a semiempirical framework. (English)
J. Comput. Chem. 32, No. 12, 2690-2696 (2011).
6
Nonideality in diffusion of ionic and neutral solutes and hydrogen bond dynamics in dimethyl sulfoxide-chloroform mixtures of varying composition. (English)
J. Comput. Chem. 32, No. 12, 2679-2689 (2011).
7
Combining a polarizable force-field and a coarse-grained polarizable solvent model. II. accounting for hydrophobic effects. (English)
J. Comput. Chem. 32, No. 12, 2664-2678 (2011).
8
Theoretical modulation of the color of light emitted by firefly oxyluciferin. (English)
J. Comput. Chem. 32, No. 12, 2654-2663 (2011).
9
Derivatives of molecular surface area and volume: simple and exact analytical formulas. (English)
J. Comput. Chem. 32, No. 12, 2647-2653 (2011).
10
Indexing molecules with chemical graph identifiers. (English)
J. Comput. Chem. 32, No. 12, 2638-2646 (2011).
11
A chirality-based metrics for free-energy calculations in biomolecular systems. (English)
J. Comput. Chem. 32, No. 12, 2627-2637 (2011).
12
Single electron densities: A new tool to analyze molecular wavefunctions. (English)
J. Comput. Chem. 32, No. 12, 2619-2626 (2011).
13
Water order profiles on phospholipid/cholesterol membrane bilayer surfaces. (English)
J. Comput. Chem. 32, No. 12, 2613-2618 (2011).
14
SDOCK: A global protein-protein docking program using stepwise force-field potentials. (English)
J. Comput. Chem. 32, No. 12, 2598-2612 (2011).
15
Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry. (English)
J. Comput. Chem. 32, No. 12, 2587-2597 (2011).
16
PROCOS: computational analysis of protein-protein complexes. (English)
J. Comput. Chem. 32, No. 12, 2575-2586 (2011).
17
Molecular mechanical study of halogen bonding in drug discovery. (English)
J. Comput. Chem. 32, No. 12, 2564-2574 (2011).
18
Theoretical study on the ring-opening isomerization reaction mechanism of the ring isomers of $N_{8}H_{8}$. (English)
J. Comput. Chem. 32, No. 12, 2555-2563 (2011).
19
Alkaline hydrolysis of ethylene phosphate: an {\it ab initio} study by supermolecule model and polarizable continuum approach. (English)
J. Comput. Chem. 32, No. 12, 2545-2554 (2011).
20
Result 1 to 20 of 3159 total
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